3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-2.0641 -0.5779 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 -3.0983 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 -1.0446 -0.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1206 -1.8995 -0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3384 -2.2218 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 -0.8246 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -1.3667 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 -0.1609 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6838 0.4054 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0895 0.6231 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1236 0.1296 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 0.6435 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 1.5881 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 -0.1424 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9561 1.2468 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 1.7608 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 2.0624 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 1.7904 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4294 0.0600 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6944 1.0264 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 -1.5881 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 -2.6524 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 -3.0047 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1520 0.1080 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 -1.1717 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 -0.6804 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 -1.7717 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -2.1530 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 1.3453 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 0.0780 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5188 -3.7580 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 -0.4980 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 0.4189 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5420 2.1873 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 -0.8994 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4780 1.4821 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5727 2.3964 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7659 2.9325 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8592 2.5424 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2405 -0.5354 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7118 1.1836 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 31 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
4.2 InChl
InChI=1S/C17H21NO2/c19-17(12-18-11-15-7-3-1-4-8-15)14-20-13-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-/m1/s1
4.3 InChlKey
RBWDXIHJXAZLIR-QGZVFWFLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNCC(COCC2=CC=CC=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CNC[C@H](COCC2=CC=CC=C2)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
